2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid

C11H9BrO4 — CID 19425793

IUPAC2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ccc(CBr)cc1)C(=O)O
InChIInChI=1S/C11H9BrO4/c12-6-8-3-1-7(2-4-8)5-9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyJDXOASJEBQECDU-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.13
Rot. Bonds4

About 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid

2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid (PubChem CID 19425793) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid
PubChem CID19425793
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ccc(CBr)cc1)C(=O)O
InChIInChI=1S/C11H9BrO4/c12-6-8-3-1-7(2-4-8)5-9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyJDXOASJEBQECDU-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
CID 23443537
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-carboxy-3-phenylprop-2-enoate
CID 5248661
3-(4-ethylphenyl)-2-fluoroprop-2-enoic acid
CID 79726802
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
2-(dihydroxycarbamoyl)-3-phenylprop-2-enoic acid
CID 87495750
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid (CID 19425793) is 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid is O=C(O)C(=Cc1ccc(CBr)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid?
The InChIKey is JDXOASJEBQECDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-6-8-3-1-7(2-4-8)5-9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid?
2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid has a molecular weight of 285.09 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]methylidene]propanedioic acid is sourced from PubChem (CID 19425793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).